Information card for entry 1516429

Structure parameters

• Formula: C56 H36 Cl2 N3 Si
• Calculated formula: C56 H41 Cl2 N3 Si
• SMILES: ClCCl.[Si](C)(c1ccc(n2c3ccccc3c3ccccc23)cc1)(c1ccc(n2c3ccccc3c3ccccc23)cc1)c1ccc(n2c3ccccc3c3ccccc23)cc1
• Title of publication: Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers
• Authors of publication: Han, Won-Sik; Son, Ho-Jin; Wee, Kyung-Ryang; Min, Kyoung-Tae; Kwon, Soonnam; Suh, Il-Hwan; Choi, Seung-Hoon; Jung, Dong Hyun; Kang, Sang Ook
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 45
• Pages of publication: 19686
• a: 15.3044 ± 0.0013 Å
• b: 20.9557 ± 0.0017 Å
• c: 14.1004 ± 0.0012 Å
• α: 90°
• β: 97.804 ± 0.002°
• γ: 90°
• Cell volume: 4480.3 ± 0.7 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2881
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2405
• Weighted residual factors for all reflections included in the refinement: 0.3904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No